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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012268 (Isopropylbenzene)
7406 -OEChem-09042105513D 21 21 0 0 0 0 0 0 0999 V2000 1.7555 0.3067 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.1405 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.7456 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.9626 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 1.2207 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.0950 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 1.0652 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.2505 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.1705 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 1.0923 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.0061 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 0.8980 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.6865 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -1.3378 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -0.7364 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.7678 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 2.1896 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.9540 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.9063 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -2.2111 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 -0.2912 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7406 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 3 4 hydrophobe 6 2 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001CEE00000001 > <PUBCHEM_MMFF94_ENERGY> 21.8342 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17917136299399691627 12897270 3 18339930427686687532 12932764 1 18410577305224714936 15310529 11 17749110006269267573 16714656 1 18343589563760758317 16945 1 18202283602176761841 18185500 45 18336260240598219898 20645464 45 17203317919004201658 20653085 51 17023452058869585181 21040471 1 18200033919644926961 23552423 10 18334011666373909530 2748010 2 17838607109091498215 29004967 10 16153426147035385672 369184 2 18060125540255525275 5084963 1 18187920642875282248 8030462 33 18336263530569594462 > <PUBCHEM_SHAPE_MULTIPOLES> 185.22 3.73 1.4 0.87 0.76 0.08 0.08 0.06 0.15 -0.25 -0.02 0.44 -0.03 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 374.63 > <PUBCHEM_SHAPE_VOLUME> 105.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012268 (Isopropylbenzene)